IngredientID 10526

Alstovenine

C22H28N2O4

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Herb: 2Ingredient: 1Links: 2

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Record Fields

Scalar fields from the final ingredient record.

Ingredient Id: 10526
Core Entity Id: 14862
Source Entity Count: 1
Preferred Name: Alstovenine
Name En
Pubchem Id: 12109336
Smiles Canonical: COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3
Molecular Formula: C22H28N2O4
Molecular Weight: 384.4760
Inchikey: WMMZYEBFJWWUJX-IFBQROQASA-N
Inchi: InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16+,17-,20+/m1/s1
Isomeric Smiles: COC1=CC=CC2=C1C3=C(N2)[C@@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3
Cas Id
Ob Score
Mol Logp: 2.6557
Num H Donors: 2
Num H Acceptors: 5
Num Rotatable Bonds: 2
Drug Likeness: 0.7790
Polar Surface Area: 74.7800
Molecular Volume: 312.4700
Alogp: 2.8060

Names

Preferred names, aliases, and source labels retained in the final schema.

Name

9-methoxy-3-epi-alpha-yohimbine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

9-methoxy-3-epi-alpha-yohimbine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

Alstovenine

Role

preferred

Source

TCMBank

Preferred

Yes

Name

Alstovenine

Role

preferred

Source

HERB_v2

Preferred

Yes

Name

Alstovenine

Role

preferred

Source

itcmdb_public

Preferred

Yes

Name

印度鸭脚树

Role

TCM_name

Source

TCMBank

Preferred

Name

YIN DU YA JIAO SHU

Role

TCM_name2

Source

TCMBank

Preferred

Name

Venenous Alstonia*

Role

TCM_name_en

Source

TCMBank

Preferred

Name

3-Isovenenatine

Role

alias

Source

HERB_v2

Preferred

Name

3-Isovenenatine

Role

alias

Source

itcmdb_public

Preferred

Name

4837-79-0

Role

alias

Source

HERB_v2

Preferred

Name

4837-79-0

Role

alias

Source

itcmdb_public

Preferred

Name

9-methoxy-3-epi-α-yohimbine

Role

alias

Source

TCMBank

Preferred

Name

AKOS040752133

Role

alias

Source

HERB_v2

Preferred

Name

AKOS040752133

Role

alias

Source

itcmdb_public

Preferred

Name

Isovenenatine

Role

alias

Source

HERB_v2

Preferred

Name

Isovenenatine

Role

alias

Source

itcmdb_public

Preferred

Name

Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (16-beta,17-beta,20-alpha)-

Role

alias

Source

HERB_v2

Preferred

Name

Yohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (16-beta,17-beta,20-alpha)-

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1R,15S,18S,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1R,15S,18S,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

methyl (1S,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Role

alias

Source

HERB_v2

Preferred

Name

methyl (1S,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Role

alias

Source

itcmdb_public

Preferred

Name

venenatine

Role

alias

Source

TCMBank

Preferred

Aliases

Additional names normalized into the restored final schema.

9-methoxy-3-epi-alpha-yohimbine印度鸭脚树YIN DU YA JIAO SHUVenenous Alstonia*3-Isovenenatine4837-79-09-methoxy-3-epi-α-yohimbineAKOS040752133IsovenenatineYohimban-16-carboxylic acid, 17-hydroxy-9-methoxy-, methyl ester, (16-beta,17-beta,20-alpha)-methyl (1R,15S,18S,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylatemethyl (1S,15S,18R,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylatevenenatine

Cross References

Trusted external identifiers retained for this final record.

Herb

HBIN014126HBIN015778

Npass

NPC64453

Tcmid

100714101

Tcm Id

2152921530241936852

Pub Chem

12109336199742

Tcmbank

TCMBANKIN055046TCMBANKIN061870

Itcmdb Generated

ITX-INGREDIENT-05A3411F5514

Attributes

Merged source attributes and domain-specific metadata.

4.35182

1.49582

1.55608

Bic

0.82924

Cic

0.45553

Phi

4.54604

Sic

0.90524

Log D

2.345

Sc 0

Sc 1

Sc 2

Alog P

2.806

Chi 0

19.4135

Chi 1

13.6177

Chi 2

12.4142

In Ch I

InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16+,17-,20+/m1/s1InChI=1S/C22H28N2O4/c1-27-18-5-3-4-15-19(18)13-8-9-24-11-12-6-7-17(25)20(22(26)28-2)14(12)10-16(24)21(13)23-15/h3-5,12,14,16-17,20,23,25H,6-11H2,1-2H3/t12-,14+,16-,17+,20+/m1/s1

Mol Wt

384.4760000000002

Pmi X

218.865

Energy

68.98

Sc 3 C

Sc 3 P

Smiles

COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3c1([H])c(OC([H])([H])[H])c(c(C([H])([H])C([H])([H])N(C([H])([H])[C@@]([H])(C([H])([H])C([H])([H])[C@@]([H])(O[H])[C@@]2([H])C(=O)OC([H])([H])[H])[C@]2([H])C3([H])[H])[C@@]34[H])c4n5[H])c5c([H])c1[H]

Zagreb

160

Chi 3 C

1.90462

Chi 3 P

11.6089

Chi V 0

16.4806

Chi V 1

10.2939

Chi V 2

8.51407

Kappa 1

19.9336

Kappa 2

7.92187

Kappa 3

3.26003

Mol Log P

2.6557

Sc 3 Ch

Alog P Mr

106.017

Chi 3 Ch

Dipole X

-3.18028

Dipole Y

2.03581

Dipole Z

-2.23868

Iac Mean

1.47318

In Ch Ikey

WMMZYEBFJWWUJX-IFBQROQASA-NWMMZYEBFJWWUJX-XFWLNYBISA-N

Is Chiral

Tcm Name

印度鸭脚树

Admet Bbb

-0.464

Chi V 3 C

1.12703

Chi V 3 P

7.31771

Es Sum D O

12.441

Es Sum T N

E Adj Equ

459.637

E Adj Mag

632.156

Hba Count

Hbd Count

Iac Total

82.4984

Jurs Rasa

0.80231

Jurs Rncg

0.17896

Jurs Rncs

5.44583

Jurs Rpcg

0.37931

Jurs Rpcs

1.9239

Jurs Rpsa

0.19768

Jurs Sasa

547.282

Jurs Tasa

439.095

Jurs Tpsa

108.187

Num Atoms

Num Bonds

Num Rings

Shadow Xy

99.8949

Shadow Xz

56.3787

Shadow Yz

38.7648

Shadow Nu

2.71814

Tcm Name2

YIN DU YA JIAO SHU

V Adj Equ

319.798

V Adj Mag

384

Mol2 Path

/TCM_database/2003_3d_all/342.mol2

Reference

66, 658

Chi V 3 Ch

Dipole Mag

4.3898

Es Sum Aa N

Es Sum Aa O

Es Sum D Nh

Es Sum Dd C

Es Sum Ds N

Es Sum S Oh

10.544

Es Sum Ss O

10.679

Es Sum T Ch

Es Sum Ts C

Kappa 1 Am

18.3082

Kappa 2 Am

6.95257

Kappa 3 Am

2.77585

Num Hdonors

Num Chains

Num Rings3

Num Rings4

Num Rings5

Num Rings6

Num Rings7

Num Rings8

Es Count D O

Es Count T N

Es Sum Aa Ch

6.139

Es Sum Aa Nh

3.654

Es Sum Aaa C

2.302

Es Sum Aas C

3.517

Es Sum Aas N

Es Sum D Ch2

Es Sum Dds N

Es Sum Ds Ch

Es Sum Dss C

-0.26

Es Sum S Ch3

3.148

Es Sum S Nh2

Es Sum S Nh3

Es Sum Ss Nh

Es Sum Sss N

2.566

Jurs Dpsa 1

-72.9244

Jurs Dpsa 3

50.1897

Jurs Fnsa 1

0.56662

Jurs Fnsa 2

-1.24191

Jurs Fnsa 3

-0.07358

Jurs Fpsa 1

0.43337

Jurs Fpsa 2

0.30456

Jurs Fpsa 3

0.01813

Jurs Pnsa 1

310.103

Jurs Pnsa 2

-679.67

Jurs Pnsa 3

-40.2642

Jurs Ppsa 1

237.179

Jurs Ppsa 3

9.92559

Jurs Wnsa 1

169.714

Jurs Wnsa 2

-371.971

Jurs Wnsa 3

-22.0358

Jurs Wpsa 1

129.804

Jurs Wpsa 3

5.43209

Num Pi Bonds

Tcm Name En

Venenous Alstonia*

Admet Psa 2 D

74.384

Es Count Aa N

Es Count Aa O

Es Count D Nh

Es Count Dd C

Es Count Ds N

Es Count S Oh

Es Count Ss O

Es Count T Ch

Es Count Ts C

Es Sum Ss Ch2

5.568

Es Sum Ss Nh2

Es Sum Sss Ch

-0.138

Es Sum Sss Nh

Es Sum Ssss C

Es Sum Ssss N

Nplus O Count

Num H Donors

Admet Alog P98

2.806

Admet Ext Ppb

0.166857

Drug Likeness

0.779

Es Count Aa Ch

Es Count Aa Nh

Es Count Aaa C

Es Count Aas C

Es Count Aas N

Es Count D Ch2

Es Count Dds N

Es Count Ds Ch

Es Count Dss C

Es Count S Ch3

Es Count S Nh2

Es Count S Nh3

Es Count Ss Nh

Es Count Sss N

Es Sum Sssss P

Num Hacceptors

Num Fragments

Num Hydrogens

Num Ring Bonds

Organic Count

Rad Of Gyration

3.78059

Shadow Xyfrac

0.64853

Shadow Xzfrac

0.67716

Shadow Yzfrac

0.68406

Strain Energy

29.87

Es Count Ss Ch2

Es Count Ss Nh2

Es Count Sss Ch

Es Count Sss Nh

Es Count Ssss C

Es Count Ssss N

Molecular Mass

384.205

Molecular Sasa

585.154

Num Metal Atoms

Num Rings9 Plus

Shadow Xlength

15.0434

Shadow Ylength

10.2392

Shadow Zlength

5.53445

Admet Bbb Level

Isomeric Smiles

COC1=CC=CC2=C1C3=C(N2)[C@@H]4C[C@H]5[C@H](CC[C@H]([C@H]5C(=O)OC)O)CN4CC3COC1=CC=CC2=C1C3=C(N2)[C@H]4C[C@H]5[C@H](CC[C@@H]([C@H]5C(=O)OC)O)CN4CC3

Molecular Savol

506.817

Num Atom Classes

Num Bridge Bonds

Num H Acceptors

Num Repeat Units

Admet Ext Cyp2 D6

17.9729

Admet Solubility

-4.861

Canonical Smiles

COC1=CC=CC2=C1C3=C(N2)C4CC5C(CCC(C5C(=O)OC)O)CN4CC3

Herb Alias Names

methyl (1R,15S,18S,19S,20S)-18-hydroxy-8-methoxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

Minimized Energy

39.11

Molecular Volume

312.47

Molecular Weight

384.469384.5 g/mol

Num Macro Chains

Molecular Formula

C22H28N2O4

Molecular Formula

C22H28N2O4

Num Rotatable Bonds

Num Aromatic Bonds

Num Aromatic Rings

Num Explicit Atoms

Num Explicit Bonds

Num Negative Atoms

Num Positive Atoms

Num Macro Residues

Num Ring Assemblies

Num Rotatable Bonds

Molecular Polar Sasa

107.499

Num Bridge Head Atoms

Num Chain Assemblies

Num Meso Stereo Atoms

Molecular Solubility

-3.749

Admet Ext Hepatotoxic

6.40408

Admet Unknown Alog P98

Molecular Surface Area

376.73

Num Explicit Hydrogens

Num H Donors Lipinski

Num Pseudo Stereo Atoms

Admet Absorption Level

Admet Solubility Level

Admet Ext Ppb#Prediction

Num H Acceptors Lipinski

Molecular Polar Surface Area

74.78

Admet Ext Cyp2 D6#Prediction

Molecular Fractional Polar Sasa

0.183

Admet Ext Ppb Applicability#Md

13.6206

Admet Ext Hepatotoxic#Prediction

Admet Ext Cyp2 D6 Applicability#Md

20.3022

Admet Ext Ppb Applicability#Mdpvalue

0.000539

Molecular Fractional Polar Surface Area

0.198

Admet Ext Hepatotoxic Applicability#Md

12.2376

Admet Ext Cyp2 D6 Applicability#Mdpvalue

Admet Ext Hepatotoxic Applicability#Mdpvalue

0.00006